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MMsINC code: MMs03186671

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(C)c1nc(nc(c1)C)NCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-15-13-19(24-2)23-20(22-15)21-14-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6311 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.8328	SlogP: 4.03762	Reactive groups: 0

Topological Properties
Globularity: 0.149066	Sterimol/B1: 3.28604	Sterimol/B2: 4.63201	Sterimol/B3: 5.58023
Sterimol/B4: 7.53174	Sterimol/L: 14.8885

Surface and Volume Properties
Accessible surface: 611.944	Positive charged surface: 400.87	Negative charged surface: 211.074	Volume: 329.125
Hydrophobic surface: 552.183	Hydrophilic surface: 59.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.